Advances in Quantum Chemistry ：Recent Advances in Computational Quantum Chemistry ( Volume 28 )

Publication subTitle ：Recent Advances in Computational Quantum Chemistry

Publication series ：Volume 28

Author： Lowdin Per-Olov;Sabin John R.;Zerner Michael C.

Publisher： Elsevier Science‎

Publication year： 1997

E-ISBN: 9780080582535

P-ISBN(Paperback): 9780120348282

P-ISBN(Hardback): 9780120348282

Subject： O562 atomic physics;O6 Chemistry;O6-0 chemical principle and method

Language： ENG

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Description

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.

Chapter

Front Cover

pp.： 1 – 4

Advances in Quantum Chemistry, Volume 28

pp.： 4 – 5

pp.： 5 – 6

Contents

pp.： 6 – 13

Contributors

pp.： 13 – 16

Preface

pp.： 16 – 18

Conference Participants

pp.： 18 – 20

Introductory Remarks

pp.： 20 – 22

Chapter 1. Diatomic Molecules: Exact Solutions of HF Equations

pp.： 22 – 36

Chapter 2. Perturbation Theory for Low-Spin Open-Shell States

pp.： 36 – 54

Chapter 3. The Contracted SchrÖdinger Equation:Some Results

pp.： 54 – 68

Chapter 4. Distributed Gaussian Basis Sets: Some Recent Results and Prospects

pp.： 68 – 86

Chapter 5. The Nuclear Motion Problem in Molecular Physics

pp.： 86 – 102

Chapter 6. Combining Quantum Chemistry and Molecular Simulation

pp.： 102 – 110

Chapter 7. Solvent Effects from a Sequential Monte Carlo—Quantum Mechanical Approach

pp.： 110 – 128

Chapter 8. Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study

pp.： 128 – 140

Chapter 9. Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes

pp.： 140 – 162

Chapter 10. Quantum Chemical Treatment of Molecules in Condensed Disordered Media

pp.： 162 – 180

Chapter 11. Determining the Shapes of Molecular Electronic Bands from Their Intensity Distribution Moments

pp.： 180 – 192

Chapter 12. Convergence of Symmetry-Adapted Perturbation Theory for the Interaction between Helium Atoms and between a Hydrogen Molecule and a Helium Atom

pp.： 192 – 210

Chapter 13. Electron Affinity of SF6

pp.： 210 – 226

Chapter 14. The Oxonium Rydberg Radical: Electronic Transitions

pp.： 226 – 240

Chapter 15. An ab initio Study of Four-Membered Rings. Boranes HBXYBH; (X, Y = C, N, O)

pp.： 240 – 256

Chapter 16. SiN2 and SiN4 Molecules: An ab Intio Study of Molecular and Electronic Structure, Stability, and IR Activity

pp.： 256 – 268

Chapter 17. A Sternheimer-like Response Property of the Bromine Molecule: Electric Field Dependence of the Br Field Gradient

pp.： 268 – 278

Chapter 18. Molecular Properties of Boron-Coinage Metal Dimers: BCu, BAg, BAu

pp.： 278 – 294

Chapter 19. Decades of Theoretical Work on Protonated Hydrates

pp.： 294 – 314

Chapter 20. Density Functional Theory: A Useful Tool for the Study of Free Radicals

pp.： 314 – 332

Chapter 21. Guesses—Hunches—Formulae—-Discoveries

pp.： 332 – 340

Chapter 22. Applying Artificial Intelligence in Physical Chemistry

pp.： 340 – 350

Chapter 23. Artificial Intelligence Support for Computational Chemistry

pp.： 350 – 366

Chapter 24. Abstract Data Types in the Construction of Knowledge-Based Quantum Chemistry Software

pp.： 366 – 382

Index

pp.： 382 – 392

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